MassBank Record: EA012807



 Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012807
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 128

CH$NAME: Metsulfuron-methyl CH$NAME: 2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid methyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H15N5O6S CH$EXACT_MASS: 381.0743 CH$SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: KEGG C10946 CH$LINK: PUBCHEM CID:52999 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 47883
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 382.0825 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ar3-9200000000-b8ac9453d60a8cb200cf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 56.0495 C3H6N+ 1 56.0495 -0.1 57.0448 C2H5N2+ 1 57.0447 1.5 58.0288 C2H4NO+ 1 58.0287 0.17 69.0084 C2HN2O+ 1 69.0083 0.3 77.0386 C6H5+ 1 77.0386 0.56 79.0543 C6H7+ 1 79.0542 0.42 83.0241 C3H3N2O+ 1 83.024 0.73 90.0339 C6H4N+ 1 90.0338 0.6 92.0257 C6H4O+ 1 92.0257 0.26 95.0491 C6H7O+ 1 95.0491 -0.12 105.0335 C7H5O+ 1 105.0335 0.27 105.0447 C6H5N2+ 1 105.0447 -0.04 120.0207 C7H4O2+ 1 120.0206 0.74 130.0402 C7H4N3+ 2 130.04 1.82 135.044 C8H7O2+ 2 135.0441 -0.12 141.0777 C5H9N4O+ 1 141.0771 4.41 146.0225 H8N3O4S+ 2 146.023 -3.51 167.0566 C6H7N4O2+ 2 167.0564 1.49 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0385 7781.3 83 56.0495 36626.5 391 57.0448 8006.5 85 58.0288 38086.4 407 69.0084 60843.4 650 77.0386 93378.1 999 79.0543 10955.2 117 83.0241 40342.5 431 90.0339 31738.3 339 92.0257 45438.8 486 95.0491 9696.7 103 105.0335 6406.7 68 105.0447 27986.3 299 120.0207 8782.1 93 130.0402 9744 104 135.044 37991.2 406 141.0777 6813.6 72 146.0225 3391.9 36 167.0566 19470.8 208 //